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- ChemComp-80S: 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 80S
NameName: 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid

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Chemical information

Composition
Formula: C22H17Cl2N3O4S / Number of atoms: 49 / Formula weight: 490.359 / Formal charge: 0
Others

7pqm

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PQM
History
Create componentSep 21, 2021
Modify aromatic flagSep 26, 2021
Modify descriptorAug 22, 2022
Initial releaseSep 28, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OC(C)c4ccccc4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)O[C@@H](C)c4ccccc4)Cl)Cl

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InChI

InChI 1.06InChI=1S/C22H17Cl2N3O4S/c1-10-16(23)17(24)19(25-10)20(28)27-22-26-18-14(8-13(21(29)30)9-15(18)32-22)31-11(2)12-6-4-3-5-7-12/h3-9,11,25H,1-2H3,(H,29,30)(H,26,27,28)/t11-/m0/s1

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InChIKey

InChI 1.06LXTDDWSYQKHDKA-NSHDSACASA-N

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PDB entries

Showing all 3 items

PDB-7pql:
Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2704

PDB-7pqm:
Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2888

PDB-7ptg:
Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888

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